7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C14H12FN3O2 — CID 154851101

IUPAC7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c1CCN(c1ncccn1)C2
InChIInChI=1S/C14H12FN3O2/c15-10-6-9-8-18(14-16-3-1-4-17-14)5-2-11(9)12(7-10)13(19)20/h1,3-4,6-7H,2,5,8H2,(H,19,20)
InChIKeyJOSUVGJVDQTQMY-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.88
Rot. Bonds2

About 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 154851101) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID154851101
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c1CCN(c1ncccn1)C2
InChIInChI=1S/C14H12FN3O2/c15-10-6-9-8-18(14-16-3-1-4-17-14)5-2-11(9)12(7-10)13(19)20/h1,3-4,6-7H,2,5,8H2,(H,19,20)
InChIKeyJOSUVGJVDQTQMY-UHFFFAOYSA-N
XLogP1.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 154851101) is 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cc(F)cc2c1CCN(c1ncccn1)C2.
What is the InChIKey of 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is JOSUVGJVDQTQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-10-6-9-8-18(14-16-3-1-4-17-14)5-2-11(9)12(7-10)13(19)20/h1,3-4,6-7H,2,5,8H2,(H,19,20).
What are the key properties of 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 273.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 154851101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).